2-methyl-4-(4-{7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 849173
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-19(2,24)9-8-16-4-6-17(7-5-16)18(23)22-13-11-20(15-22)10-12-21(3)14-20/h4-7,24H,8-15H2,1-3H3
• InChIKey: XSHSYZXOUOGLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-{4-[(7-methyl-2,7-diazaspiro[4.4]non-2-yl)carbonyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1507543
• LogD (pH = 7.4): 0.45408648
• Log P: 2.0374837
• 摩尔折射率: 98.3393 cm^3
• 极化性: 37.7107 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4